ethyl 1-[2-(2-methoxyphenoxy)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 725896
• 分子式: C26H33NO5
• 平均质量: 439.54392
• 单一同位素质量: 439.23587316
• SMILES: N1(C(=O)COc2c(OC)cccc2)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)COc1ccccc1OC
• InChI: InChI=1S/C26H33NO5/c1-3-31-25(29)26(15-9-12-21-10-5-4-6-11-21)16-18-27(19-17-26)24(28)20-32-23-14-8-7-13-22(23)30-2/h4-8,10-11,13-14H,3,9,12,15-20H2,1-2H3
• InChIKey: CKTNQCWHNHSWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(2-methoxyphenoxy)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(2-methoxyphenoxy)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-methoxyphenoxy)acetyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.581627
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3756332
• LogD (pH = 7.4): 4.3756332
• Log P: 4.3756332
• 摩尔折射率: 122.9832 cm^3
• 极化性: 48.228115 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.96
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 8